GENERAL INFO

Title: 000084144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 2 S 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1215.65090976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8708 -2.9938 -1.0306 3.2838

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4681 -101.4241 -83.6132 5.9856 -1.2795 0.9660

JOB |

Energies

Energy Value Units
SCF Done: -1215.65089154 Eh
Zero-point correction 0.160432 Eh
Thermal correction to Energy 0.175334 Eh
Thermal correction to Enthalpy 0.176279 Eh
Thermal correction to Gibbs Free Energy 0.114483 Eh
Sum of electronic and zero-point Energies -1215.490459 Eh
Sum of electronic and thermal Energies -1215.475557 Eh
Sum of electronic and thermal Enthalpies -1215.474613 Eh
Sum of electronic and thermal Free Energies -1215.536408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7336 -3.1389 -0.6265 3.2838

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0492 -104.8972 -84.4973 4.5884 -0.6833 2.3640

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